[AMBER] Metadynamics in pmemd

From: Hannes Konegger <hannes.konegger.mail.muni.cz>
Date: Thu, 25 Jan 2018 14:13:39 +0100

Dear Amber developers:

Since I slowly want to extend my reportoire of applicable MD methods, I
wanted to ask you if any official implementation of the PLUMED software
to pmemd will be available in the (near) future? Up to now, this
functionality is only available in the sander module, thus the
advantages of MetaD cannot be fully utilized due to restrictions in
sampling speed. I guess this topic might not be the main area of
interest for many Amber developers, but other messages on the mailing
list indicate a great interest from the user side.
Alternatively I may ask, if there are any other ways to tweak Amber16
into running metadynamic simulations in the NVT ensemble on GPU, or if I
need to bypass to OpenMM or GROMACS?

Best regards and thank you for your attention,

GNUPG Key: 0xB8934DD7 
AMBER mailing list
Received on Thu Jan 25 2018 - 05:30:02 PST
Custom Search